NP-MRD: Showing NP-Card for Rubicordifolin (NP0141137)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:50 UTC

Updated at

2022-06-29 22:12:50 UTC

NP-MRD ID

NP0141137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubicordifolin

Description

Rubicordifolin belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Rubicordifolin is found in Rubia cordifolia. Based on a literature review very few articles have been published on Rubicordifolin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200122D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306302200122D          

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   -0.7829   -3.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -4.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127   -5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
  9 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
 10 20  1  0  0  0  0
  5 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C2=CC=CC=C2C2=C1C=C(O2)[C@@]1(C)C[C@H]2[C@@H](OC(=O)C3=C(O)C4=CC=CC=C4C(O1)=C23)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O9/c1-32(2,38)29-20-14-33(3,42-28-18-12-8-6-10-16(18)26(35)24(22(20)28)31(37)41-29)21-13-19-23(30(36)39-4)25(34)15-9-5-7-11-17(15)27(19)40-21/h5-13,20,29,34-35,38H,14H2,1-4H3/t20-,29-,33-/m1/s1

> <INCHI_KEY>
ZDZRMYBQJYWXBR-CXUYDDCUSA-N

> <FORMULA>
C33H28O9

> <MOLECULAR_WEIGHT>
568.578

> <EXACT_MASS>
568.173332482

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       4.991  -6.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.475  -6.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.898  -7.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.078  -8.880   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.384  -8.064   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.810 -10.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.990 -11.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.723 -12.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.275 -13.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.096 -12.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.363 -10.923   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.817  -9.933   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.549  -8.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.729  -7.427   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.461  -5.910   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.176  -7.954   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.356  -6.964   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.264 -10.460   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    4    9                                                  
CONECT   19   17    2                                                       
CONECT   20   10                                                            
CONECT   21    5   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    2   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   25                                                       
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   27   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₉

Average Mass

568.5780 Da

Monoisotopic Mass

568.17333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C2=CC=CC=C2C2=C1C=C(O2)[C@@]1(C)C[C@H]2[C@@H](OC(=O)C3=C(O)C4=CC=CC=C4C(O1)=C23)C(C)(C)O

InChI Identifier

InChI=1S/C33H28O9/c1-32(2,38)29-20-14-33(3,42-28-18-12-8-6-10-16(18)26(35)24(22(20)28)31(37)41-29)21-13-19-23(30(36)39-4)25(34)15-9-5-7-11-17(15)27(19)40-21/h5-13,20,29,34-35,38H,14H2,1-4H3/t20-,29-,33-/m1/s1

InChI Key

ZDZRMYBQJYWXBR-CXUYDDCUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Naphthofuran
1-naphthol
Chromane
Benzopyran
Isochromane
Naphthalene
Salicylic acid or derivatives
1-benzopyran
2-benzopyran
Benzofuran
Pyranone
Phenol
Alkyl aryl ether
Pyran
Benzenoid
Vinylogous acid
Methyl ester
Tertiary alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9961073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rubicordifolin

METLIN ID

Not Available

PubChem Compound

11786393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rubicordifolin (NP0141137)

MOL for NP0141137 (Rubicordifolin)

3D MOL for NP0141137 (Rubicordifolin)

3D SDF for NP0141137 (Rubicordifolin)

3D-SDF for NP0141137 (Rubicordifolin)

PDB for NP0141137 (Rubicordifolin)

3D PDB for NP0141137 (Rubicordifolin)

SMILES for NP0141137 (Rubicordifolin)

INCHI for NP0141137 (Rubicordifolin)

Structure for NP0141137 (Rubicordifolin)

3D Structure for NP0141137 (Rubicordifolin)